1863204
  -OEChem-05102421052D

 37 39  0     0  0  0  0  0  0999 V2000
    4.4809   -1.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.1601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    2.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -1.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787   -0.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    2.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    3.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    3.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649   -0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -3.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 19  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1863204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAaJEAAAAAAAAAAASAAAB4AAAHgQQAAAADASh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuwRN46eeY32KOgAAAAAAAAAAAAAAAAAAAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(furan-2-ylcarbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylthiocarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O4S2/c1-20-14(19)11-8-4-2-6-10(8)23-13(11)17-15(22)16-12(18)9-5-3-7-21-9/h3,5,7H,2,4,6H2,1H3,(H2,16,17,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ICDJBWUYBDJZEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
350.03949928

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.03949928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  15  8
11  13  8
11  14  8
14  15  8
20  21  8
21  22  8
22  23  8
5  20  8
5  23  8

$$$$